1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine

C15H10F17NO3S — CID 171922733

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.c1ccncc1
InChIInChI=1S/C10H5F17O3S.C5H5N/c11-3(12,1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)31(28,29)30;1-2-4-6-5-3-1/h1-2H2,(H,28,29,30);1-5H
InChIKeyVWNJTZIDSXOLPK-UHFFFAOYSA-N
MW607.28 g/mol
LogP6.70
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine

1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine (PubChem CID 171922733) has the molecular formula C15H10F17NO3S and a molecular weight of 607.28 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine
PubChem CID171922733
Molecular FormulaC15H10F17NO3S
Molecular Weight607.28 g/mol
Exact Mass607.01
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.c1ccncc1
InChIInChI=1S/C10H5F17O3S.C5H5N/c11-3(12,1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)31(28,29)30;1-2-4-6-5-3-1/h1-2H2,(H,28,29,30);1-5H
InChIKeyVWNJTZIDSXOLPK-UHFFFAOYSA-N
XLogP6.70
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.28
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine (CID 171922733) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.c1ccncc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine?
The InChIKey is VWNJTZIDSXOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F17O3S.C5H5N/c11-3(12,1-2-4(13,14)15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)31(28,29)30;1-2-4-6-5-3-1/h1-2H2,(H,28,29,30);1-5H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine has a molecular weight of 607.28 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecane-1-sulfonic acid;pyridine is sourced from PubChem (CID 171922733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).